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Soft Matter. 2014 May 14;10(18):3229-37. doi: 10.1039/c3sm53169d. Epub 2014 Mar 10.

Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.

Author information

1
Theoretical Chemistry, Lund University, P.O.Box 124, S-221 00, Lund, Sweden. jan.forsman@teokem.lu.se.

Abstract

A new classical density functional approach is developed to accurately treat a coarse-grained model of room temperature aromatic ionic liquids. Our major innovation is the introduction of charge-charge correlations, which are treated in a simple phenomenological way. We test this theory on a generic coarse-grained model for aromatic RTILs with oligomeric forms for both cations and anions, approximating 1-alkyl-3-methyl imidazoliums and BF₄⁻, respectively. We find that predictions by the new density functional theory for fluid structures at charged surfaces are very accurate, as compared with molecular dynamics simulations, across a range of surface charge densities and lengths of the alkyl chain. Predictions of interactions between charged surfaces are also presented.

PMID:
24718295
DOI:
10.1039/c3sm53169d

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